N-[[(1S,3S,4S,7S)-1-[(2S)-but-3-en-2-yl]-7-[2-isocyanoethoxy(methyl)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide

C21H27N2O5P — CID 87427826

IUPACN-[[(1S,3S,4S,7S)-1-[(2S)-but-3-en-2-yl]-7-[2-isocyanoethoxy(methyl)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide
SMILES[C-]#[N+]CCOP(C)O[C@H]1[C@H]2OC[C@]1([C@@H](C)C=C)O[C@H]2CNC(=O)c1ccccc1
InChIInChI=1S/C21H27N2O5P/c1-5-15(2)21-14-25-18(19(21)28-29(4)26-12-11-22-3)17(27-21)13-23-20(24)16-9-7-6-8-10-16/h5-10,15,17-19H,1,11-14H2,2,4H3,(H,23,24)/t15-,17-,18-,19-,21+,29?/m0/s1
InChIKeyHDAWOKRYBIUFLD-QXPUDDDSSA-N
MW418.43 g/mol
LogP3.04
Rot. Bonds10

About N-[[(1S,3S,4S,7S)-1-[(2S)-but-3-en-2-yl]-7-[2-isocyanoethoxy(methyl)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide

N-[[(1S,3S,4S,7S)-1-[(2S)-but-3-en-2-yl]-7-[2-isocyanoethoxy(methyl)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide (PubChem CID 87427826) has the molecular formula C21H27N2O5P and a molecular weight of 418.43 g/mol. Its IUPAC name is N-[[(1S,3S,4S,7S)-1-[(2S)-but-3-en-2-yl]-7-[2-isocyanoethoxy(methyl)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(1S,3S,4S,7S)-1-[(2S)-but-3-en-2-yl]-7-[2-isocyanoethoxy(methyl)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide
PubChem CID87427826
Molecular FormulaC21H27N2O5P
Molecular Weight418.43 g/mol
Exact Mass418.17
IUPAC NameN-[[(1S,3S,4S,7S)-1-[(2S)-but-3-en-2-yl]-7-[2-isocyanoethoxy(methyl)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide
SMILES[C-]#[N+]CCOP(C)O[C@H]1[C@H]2OC[C@]1([C@@H](C)C=C)O[C@H]2CNC(=O)c1ccccc1
InChIInChI=1S/C21H27N2O5P/c1-5-15(2)21-14-25-18(19(21)28-29(4)26-12-11-22-3)17(27-21)13-23-20(24)16-9-7-6-8-10-16/h5-10,15,17-19H,1,11-14H2,2,4H3,(H,23,24)/t15-,17-,18-,19-,21+,29?/m0/s1
InChIKeyHDAWOKRYBIUFLD-QXPUDDDSSA-N
XLogP3.04
TPSA70.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3S,4S,7S)-1-[(2S)-but-3-en-2-yl]-7-[2-isocyanoethoxy(methyl)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide?
The IUPAC name of N-[[(1S,3S,4S,7S)-1-[(2S)-but-3-en-2-yl]-7-[2-isocyanoethoxy(methyl)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide (CID 87427826) is N-[[(1S,3S,4S,7S)-1-[(2S)-but-3-en-2-yl]-7-[2-isocyanoethoxy(methyl)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[(1S,3S,4S,7S)-1-[(2S)-but-3-en-2-yl]-7-[2-isocyanoethoxy(methyl)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide?
The canonical SMILES for N-[[(1S,3S,4S,7S)-1-[(2S)-but-3-en-2-yl]-7-[2-isocyanoethoxy(methyl)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide is [C-]#[N+]CCOP(C)O[C@H]1[C@H]2OC[C@]1([C@@H](C)C=C)O[C@H]2CNC(=O)c1ccccc1.
What is the InChIKey of N-[[(1S,3S,4S,7S)-1-[(2S)-but-3-en-2-yl]-7-[2-isocyanoethoxy(methyl)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide?
The InChIKey is HDAWOKRYBIUFLD-QXPUDDDSSA-N. The full InChI is InChI=1S/C21H27N2O5P/c1-5-15(2)21-14-25-18(19(21)28-29(4)26-12-11-22-3)17(27-21)13-23-20(24)16-9-7-6-8-10-16/h5-10,15,17-19H,1,11-14H2,2,4H3,(H,23,24)/t15-,17-,18-,19-,21+,29?/m0/s1.
What are the key properties of N-[[(1S,3S,4S,7S)-1-[(2S)-but-3-en-2-yl]-7-[2-isocyanoethoxy(methyl)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide?
N-[[(1S,3S,4S,7S)-1-[(2S)-but-3-en-2-yl]-7-[2-isocyanoethoxy(methyl)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide has a molecular weight of 418.43 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3S,4S,7S)-1-[(2S)-but-3-en-2-yl]-7-[2-isocyanoethoxy(methyl)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]benzamide is sourced from PubChem (CID 87427826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).